5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide

C9H13ClF3N3O2S — CID 115486657

IUPAC5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCCCC(F)(F)F)c1Cl
InChIInChI=1S/C9H13ClF3N3O2S/c1-16-6-14-8(7(16)10)19(17,18)15-5-3-2-4-9(11,12)13/h6,15H,2-5H2,1H3
InChIKeyGBIVYJYFYQHHTG-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.08
Rot. Bonds6

About 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide

5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide (PubChem CID 115486657) has the molecular formula C9H13ClF3N3O2S and a molecular weight of 319.74 g/mol. Its IUPAC name is 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide
PubChem CID115486657
Molecular FormulaC9H13ClF3N3O2S
Molecular Weight319.74 g/mol
Exact Mass319.04
IUPAC Name5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCCCC(F)(F)F)c1Cl
InChIInChI=1S/C9H13ClF3N3O2S/c1-16-6-14-8(7(16)10)19(17,18)15-5-3-2-4-9(11,12)13/h6,15H,2-5H2,1H3
InChIKeyGBIVYJYFYQHHTG-UHFFFAOYSA-N
XLogP2.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide?
The IUPAC name of 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide (CID 115486657) is 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide?
The canonical SMILES for 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCCCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide?
The InChIKey is GBIVYJYFYQHHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O2S/c1-16-6-14-8(7(16)10)19(17,18)15-5-3-2-4-9(11,12)13/h6,15H,2-5H2,1H3.
What are the key properties of 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide?
5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide has a molecular weight of 319.74 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N-(5,5,5-trifluoropentyl)imidazole-4-sulfonamide is sourced from PubChem (CID 115486657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).